Navigation

HEAS Data Platform · Materials Science Database

CaTi5N7

Alexandria ALEX

Alex-ID: agm030096935 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaTi5N7
Alex-ID
agm030096935
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.80
ų
Cell a
5.2184
Å
Cell b
5.2184
Å
Cell c
18.3613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi5N7
Ca
2.00 · 7.7%
Ti
10.00 · 38.5%
N
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6857
eV/atom
Corrected total energy
-238.1165
eV
Raw total energy
-238.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.7116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_8_spg8

Decomposition

CaTi5N7

Computed at

2025-01-05 20:39:30

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030096935).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm030096935
data_agm030096935
_cell_length_a     5.21842
_cell_length_b     5.21842
_cell_length_c     18.36128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.52435
_cell_volume       275.79779
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.71613 0.28387 0.25000 1.00000
  Ca2 Ca 0.28387 0.71613 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.76088 0.23912 0.92247 1.00000
  Ti3 Ti 0.23912 0.76088 0.07753 1.00000
  Ti4 Ti 0.97237 0.02763 0.34685 1.00000
  Ti5 Ti 0.02763 0.97237 0.65315 1.00000
  Ti6 Ti 0.50000 0.50000 0.50000 1.00000
  Ti7 Ti 0.23912 0.76088 0.42247 1.00000
  Ti8 Ti 0.76088 0.23912 0.57753 1.00000
  Ti9 Ti 0.02763 0.97237 0.84685 1.00000
  Ti10 Ti 0.97237 0.02763 0.15315 1.00000
  N1 N 0.03333 0.96667 0.25000 1.00000
  N2 N 0.96667 0.03333 0.75000 1.00000
  N3 N 0.86630 0.13370 0.03373 1.00000
  N4 N 0.13370 0.86630 0.96627 1.00000
  N5 N 0.13370 0.86630 0.53373 1.00000
  N6 N 0.86630 0.13370 0.46627 1.00000
  N7 N 0.33518 0.66482 0.16576 1.00000
  N8 N 0.66482 0.33518 0.83424 1.00000
  N9 N 0.66482 0.33518 0.66576 1.00000
  N10 N 0.33518 0.66482 0.33424 1.00000
  N11 N 0.59629 0.40371 0.10309 1.00000
  N12 N 0.40371 0.59629 0.89691 1.00000
  N13 N 0.40371 0.59629 0.60309 1.00000
  N14 N 0.59629 0.40371 0.39691 1.00000
Get direct link